(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione

C34H46N4O6 — CID 129154371

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione (PubChem CID 129154371) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione
• PubChem CID: 129154371
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC32CC2)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C34H46N4O6/c1-19-25-18-38(26(19)20(2)39)30(40)28(32(3,4)5)37-31(41)44-33(6)17-21(33)10-8-9-13-34(14-15-34)27-29(43-25)36-24-16-22(42-7)11-12-23(24)35-27/h11-12,16,19,21,25-26,28H,8-10,13-15,17-18H2,1-7H3,(H,37,41)/t19-,21-,25+,26+,28-,33-/m1/s1
• InChIKey: PTYGQFADBDZJKT-YMRUMUTOSA-N
• XLogP: 5.35
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione (CID 129154371) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC32CC2)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

The InChIKey is PTYGQFADBDZJKT-YMRUMUTOSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-19-25-18-38(26(19)20(2)39)30(40)28(32(3,4)5)37-31(41)44-33(6)17-21(33)10-8-9-13-34(14-15-34)27-29(43-25)36-24-16-22(42-7)11-12-23(24)35-27/h11-12,16,19,21,25-26,28H,8-10,13-15,17-18H2,1-7H3,(H,37,41)/t19-,21-,25+,26+,28-,33-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione has a molecular weight of 606.76 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-13,1'-cyclopropane]-22,25-dione is sourced from PubChem (CID 129154371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).